loos/JPCL_Perspective
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

Toto

Browse Source
This commit is contained in:
Anthony Scemama 2019-11-18 10:34:11 +01:00
parent 13e54cbbfe
commit 3d5cab0259
2 changed files with 13 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
Manuscript/ExPerspective.bib
View File

@ -1793,3 +1793,14 @@
Url = {https://arxiv.org/abs/1311.6244},
Year = {2013},
Bdsk-Url-1 = {https://arxiv.org/abs/1311.6244}}
@book{Pen19,
author = {Peng, Ivy B. and Gokhale, Maya B. and Green, Eric W.},
title = {{System evaluation of the Intel optane byte-addressable NVM}},
year = {2019},
month = {Sep},
isbn = {978-1-4503-7206-0},
publisher = {ACM},
doi = {10.1145/3357526.3357568}
}

6
Manuscript/ExPerspective.tex
View File

@ -1,4 +1,4 @@
\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-2}
\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1}
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable,pifont,wrapfig,multirow}
\usepackage[T1]{fontenc}
@ -329,9 +329,7 @@ with respect to integral-driven algorithms.
The first important element making these algorithms efficient is the introduction of new bit manipulation instructions (BMI) in the hardware that enable an extremely fast evaluation of Slater-Condon rules\cite{Sce13b} for the direct calculation of
the Hamiltonian matrix elements over arbitrary determinants.
Then massive parallelism can be harnessed to compute the second-order perturbative correction with semi-stochatic algorithms,\cite{Gar17b,Sha17} and perform the sparse matrix multiplications required in Davidson's algorithm to find the eigenvectors associated with the lowest eigenvalues.
Storing
%A major drawback of determinant-driven algorithms is that they make random accesses to the electron repulsion integrals (ERI) expressed in the basis of MOs.
%Therefore, to make the implementation efficient it is desirable to have all the ERI in memory, which limits the applicability of the method.
Block-Davidson methods can require a large amount of memory, and the recent introduction of byte-addressable non-volatile memory as a new tier in the memory hierarchy\cite{Pen19} will enable SCI calculations on larger molecules.
The next generation of supercomputers is going to generalize the presence of accelerators (graphical processing units, GPUs), leading to a new software crisis.
Fortunately, some authors have already prepared this transition.\cite{Dep11,Kim18,Sny15,Ufi08,Kal17} }